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CHEMDIV-ZINC00189365

 MMsINC code: MMs00837147
Type: Neutral
Formula: C12H9ClO3S
SMILES:   Clc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChI:   InChI=1/C12H9ClO3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,14H

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Potential Energy
Epot(MMFF94)=49.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.72 g/mol  logS: -3.72177  SlogP: 2.8784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143365  Sterimol/B1: 2.42067  Sterimol/B2: 3.71147  Sterimol/B3: 4.67429
  Sterimol/B4: 4.82276  Sterimol/L: 13.9492 
 
 Surface and Volume Properties
  Accessible surface: 446.136  Positive charged surface: 177.205  Negative charged surface: 268.931  Volume: 221.375
  Hydrophobic surface: 337.278  Hydrophilic surface: 108.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.